(2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide

C20H30FN3O3S — CID 66590328

About (2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide

(2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide (PubChem CID 66590328) has the molecular formula C20H30FN3O3S and a molecular weight of 411.54 g/mol. Its IUPAC name is (2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide
• PubChem CID: 66590328
• Molecular Formula: C20H30FN3O3S
• Molecular Weight: 411.54 g/mol
• Exact Mass: 411.20
• IUPAC Name: (2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide
• SMILES: CCCC[C@H](NC)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21
• InChI: InChI=1S/C20H30FN3O3S/c1-3-4-5-19(22-2)20(25)23-18-11-6-14-12-24(13-17(14)18)28(26,27)16-9-7-15(21)8-10-16/h7-10,14,17-19,22H,3-6,11-13H2,1-2H3,(H,23,25)/t14-,17+,18+,19+/m1/s1
• InChIKey: QPRGNLFPZTYYGD-FCLVOEFKSA-N
• XLogP: 2.12
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.54
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide?

The IUPAC name of (2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide (CID 66590328) is (2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide.

What is the SMILES notation for (2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide?

The canonical SMILES for (2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide is CCCC[C@H](NC)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21.

What is the InChIKey of (2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide?

The InChIKey is QPRGNLFPZTYYGD-FCLVOEFKSA-N. The full InChI is InChI=1S/C20H30FN3O3S/c1-3-4-5-19(22-2)20(25)23-18-11-6-14-12-24(13-17(14)18)28(26,27)16-9-7-15(21)8-10-16/h7-10,14,17-19,22H,3-6,11-13H2,1-2H3,(H,23,25)/t14-,17+,18+,19+/m1/s1.

What are the key properties of (2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide?

(2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide has a molecular weight of 411.54 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3aR,4S,6aS)-2-(4-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(methylamino)hexanamide is sourced from PubChem (CID 66590328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).